5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

C29H31BrN4O4 — CID 23107764

IUPAC5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1
InChIInChI=1S/C29H31BrN4O4/c1-38-25-9-4-20(5-10-25)17-31-33-29(37)26-16-24(30)8-11-27(26)32-28(36)23-6-2-21(3-7-23)18-34-14-12-22(19-35)13-15-34/h2-11,16-17,22,35H,12-15,18-19H2,1H3,(H,32,36)(H,33,37)/b31-17+
InChIKeyXMZQDMQAZYZIPX-KBVAKVRCSA-N
MW579.50 g/mol
LogP4.68
Rot. Bonds9

About 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide

5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (PubChem CID 23107764) has the molecular formula C29H31BrN4O4 and a molecular weight of 579.50 g/mol. Its IUPAC name is 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
PubChem CID23107764
Molecular FormulaC29H31BrN4O4
Molecular Weight579.50 g/mol
Exact Mass578.15
IUPAC Name5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1
InChIInChI=1S/C29H31BrN4O4/c1-38-25-9-4-20(5-10-25)17-31-33-29(37)26-16-24(30)8-11-27(26)32-28(36)23-6-2-21(3-7-23)18-34-14-12-22(19-35)13-15-34/h2-11,16-17,22,35H,12-15,18-19H2,1H3,(H,32,36)(H,33,37)/b31-17+
InChIKeyXMZQDMQAZYZIPX-KBVAKVRCSA-N
XLogP4.68
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.50
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 23107775
5-bromo-N-[(E)-(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]benzamide
CID 23108160
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 23107901
5-bromo-2-[[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66638194
5-bromo-2-[[4-[(4-hydroxypiperidin-1-yl)methyl]benzoyl]amino]-N-[(4-methylphenyl)methylideneamino]benzamide
CID 66639215
5-bromo-2-[[4-[[(1,2-diethylpyrazolidin-4-yl)amino]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 66638431
5-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-2-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 23107708
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]benzoyl]amino]benzamide
CID 66637764
5-bromo-N-[(3,4-dimethylphenyl)methylideneamino]-2-[[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 66638646
N-[4-bromo-2-[[(E)-(4-chlorophenyl)methylideneamino]carbamoyl]phenyl]-3,4-dimethoxybenzamide
CID 23107340
3-[[3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoyl]amino]-N-[(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 66638537
2-[(4-methoxybenzoyl)amino]-N-[(4-methoxyphenyl)methylideneamino]benzamide
CID 4614561

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide (CID 23107764) is 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(CN3CCC(CO)CC3)cc2)cc1.
What is the InChIKey of 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
The InChIKey is XMZQDMQAZYZIPX-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H31BrN4O4/c1-38-25-9-4-20(5-10-25)17-31-33-29(37)26-16-24(30)8-11-27(26)32-28(36)23-6-2-21(3-7-23)18-34-14-12-22(19-35)13-15-34/h2-11,16-17,22,35H,12-15,18-19H2,1H3,(H,32,36)(H,33,37)/b31-17+.
What are the key properties of 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide?
5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide has a molecular weight of 579.50 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzoyl]amino]-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 23107764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).